Au12@Au30: Core-Shell Molecule Constituted of an Icosahedron and an Icosidodecahedron

TL;DR

This paper investigates a stable Au12@Au30 core-shell nanostructure with Ih symmetry, revealing its stability, electronic properties, and potential applications in medicine and catalysis through first-principles calculations.

Contribution

It introduces a novel stable Au12@Au30 core-shell structure with detailed analysis of its stability and electronic features, expanding understanding of gold nanoclusters.

Findings

The structure is stable verified by vibrational and molecular dynamics simulations.

It exhibits significant s-d hybridization in molecular orbitals.

Contains multi-center bonds and lone electron pairs relevant for stability and applications.

Abstract

A stable core-shell structure with Ih symmetry, Au12@Au30, has been investigated by first-principles calculations. It is composed of an icosahedron core and an icosidodecahedron shell. The stability of the core-shell Au42 structure is verified by vibrational frequency analysis and molecular dynamics NVT simulations. Both the frontier molecular orbitals and the spin density of states show obvious s-d hybridization characteristics. The adaptive natural density partitioning analysis demonstrate multi-center bonds, twenty 6-center {\sigma} bonds ,and one 12-center {\sigma} bond, which are of great importance for the core-shell structural stability. In this core-shell nanostructure, there are also a large number of one-center valence lone electron pairs with the characteristics of d-like orbitals, so that the proposed Au12@Au30 could be used in medicine and catalysis fields.